1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one

C30H29Cl2F3N4O2 — CID 24863841

IUPAC1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one
SMILESO=C(c1ccc(-c2cc(Cl)c(CN3CCC4(CCc5[nH]ncc5C4)C3=O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C30H29Cl2F3N4O2/c31-24-13-20(18-1-3-19(4-2-18)27(40)38-10-6-22(7-11-38)30(33,34)35)14-25(32)23(24)17-39-12-9-29(28(39)41)8-5-26-21(15-29)16-36-37-26/h1-4,13-14,16,22H,5-12,15,17H2,(H,36,37)
InChIKeyQTCZCNPJWDKGRW-UHFFFAOYSA-N
MW605.49 g/mol
LogP6.71
Rot. Bonds4

About 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one

1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one (PubChem CID 24863841) has the molecular formula C30H29Cl2F3N4O2 and a molecular weight of 605.49 g/mol. Its IUPAC name is 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one
PubChem CID24863841
Molecular FormulaC30H29Cl2F3N4O2
Molecular Weight605.49 g/mol
Exact Mass604.16
IUPAC Name1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one
SMILESO=C(c1ccc(-c2cc(Cl)c(CN3CCC4(CCc5[nH]ncc5C4)C3=O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C30H29Cl2F3N4O2/c31-24-13-20(18-1-3-19(4-2-18)27(40)38-10-6-22(7-11-38)30(33,34)35)14-25(32)23(24)17-39-12-9-29(28(39)41)8-5-26-21(15-29)16-36-37-26/h1-4,13-14,16,22H,5-12,15,17H2,(H,36,37)
InChIKeyQTCZCNPJWDKGRW-UHFFFAOYSA-N
XLogP6.71
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.49
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one with MolForge

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Related Compounds

3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one
CID 68946493
1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one
CID 66621816
3-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one
CID 67354732
(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one
CID 162554241
(6R)-1'-[(2,6-dichlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616521
(3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
CID 87368109
7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716537
1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 158554474
(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 66462579
1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
CID 87633186
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 143568193

Frequently Asked Questions

What is the IUPAC name of 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one?
The IUPAC name of 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one (CID 24863841) is 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one?
The canonical SMILES for 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one is O=C(c1ccc(-c2cc(Cl)c(CN3CCC4(CCc5[nH]ncc5C4)C3=O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one?
The InChIKey is QTCZCNPJWDKGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F3N4O2/c31-24-13-20(18-1-3-19(4-2-18)27(40)38-10-6-22(7-11-38)30(33,34)35)14-25(32)23(24)17-39-12-9-29(28(39)41)8-5-26-21(15-29)16-36-37-26/h1-4,13-14,16,22H,5-12,15,17H2,(H,36,37).
What are the key properties of 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one?
1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one has a molecular weight of 605.49 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]spiro[1,4,6,7-tetrahydroindazole-5,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 24863841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).